Virtual Winter School on Computational Chemistry

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Program 2021

Speaker Session Abstract Meet
Dr Mercedes Alonso
VU Brussels
Belgium
A bottom-up approach towards the design of molecular electronic devices Abstract Please log in
Professor Ivan Rivalta
University of Bologna
Italy
Simulating Two-Dimensional Electronic Spectra Abstract Please log in
Dr Stephan Irle
Oak Ridge National Laboratory
USA
Density-Functional Tight-Binding for the Predictive Simulation of Complex Systems Abstract Please log in
Professor Sharon Hammes-Schiffer
Yale University
USA
Integrating Electronic and Nuclear Quantum Effects via the Nuclear-Electronic Orbital Method Abstract Please log in
Professor Mark Tuckermann
NYU
USA
Machine learning as a tool for analyzing and creating novel enhanced conformational sampling strategies Abstract Please log in
Dr Natalie Fey
University of Bristol
UK
Prediction in organometallic catalysis – a challenge for computational chemistry Abstract Please log in
Professor Irene Burghardt
Goethe-Universität Frankfurt
Germany
Quantum dynamical approaches to coherent carrier and exciton dynamics in functional organic materials Abstract Please log in
Dr Jeff Seeman
University of Richmond
USA
The Mutation of the "Nobel Prize in Chemistry" into the "Nobel Prize in Chemistry or Life Sciences": Several Decades of Transparent and Opaque Evidence of Change within the Nobel Prize Program Abstract Please log in
Professor Jeff Kovac
University of Tennessee Knoxville
USA
Writing (and Drawing) as Thinking Abstract Please log in
Professor Heather Kulik
MIT
USA
Putting density functional theory to the test in machine-learning accelerated discovery for transition metal chemistry Abstract Please log in
Professor Julian Gale
Curtin University
Australia
Simulation of association in water: From ion pairing to crystal growth Abstract Please log in
Dr. Ákos Tarcsay
Chemaxon
Hungary
Computational tools for drug discovery Abstract Please log in
Professor Vera Krewald
TU Darmstadt
Germany
Methods for the prediction and analysis of electronic structures for magnetically coupled transition metal complexes Abstract Please log in
Professor William Jorgensen
Yale University
United States
Free-energy calculations from theory to drug discovery Abstract Please log in
Professor Martin Head-Gordon
UC Berkley
USA
Understanding intermolecular interactions and chemical bonding via energy decomposition analysis Abstract Please log in
Quantum Espresso

Quantum ESPRESSO Workshop Abstract Please log in
ORCA
Max-Planck-Institut für Kohlenforschung
Germany
ORCA Workshop Abstract Please log in